The Amsterdam Modeling Suite (AMS) provides a comprehensive set of modules for computational chemistry and materials science, from quantum mechanics to fluid thermodynamics.Software available in the AMS:ADF – A powerful density functional theory program for molecules, particularly strong in spectroscopy and inorganic chemistry.LibOpt – Library to calculate efficiently optical properties (including plasmonic and CD) of large systems. Within ADF it corresponds to the polTDDFT keyword.BAND – A very accurate periodic density functional theory program for condensed matter, including bulk, surfaces, and nanowires.DFTB – Density Functional Tight Binding: fast approximate DFT for molecules, 1D, 2D, and 3D. DFTB module also includes fast semi-empirical MOPAC engine, also with any periodicity.MLPot – Machine Learning Potential backend for PES tasks. ANI-1cxx and ANI-2x potentials. Includes ForceField (GFN-FF, Apple&P, GAFF)ReaxFF – Reactive force field for large-scale molecular dynamics simulations with chemical reactions. Many ReaxFF force fields and analysis tools.Cosmo-RS – Instant fluid thermodynamics from quantum mechanics and property predictions from group contributions. Includes COSMO-SAC and UNIFAC.ParAMS – ParAMS for Parametrizing ReaxFF & DFTB is part of Advanced Workflows including tools for OLED material properties, kinetics, and reaction mapping.Quantum Espresso graphical user interface.VASP graphical user interface.

Version: 2023.101 (LEONARDO)

Availability: LEONARDO

Target: all

Official web site: AMS web page